Crystallography Open Database

Information card for entry 1567792

Preview

Coordinates	1567792.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H8 F5 N
Calculated formula	C11 H8 F5 N
SMILES	FC(F)(C(F)(F)F)c1[nH]c2c(c1C)cccc2
Title of publication	Ligand-free nickel catalyzed perfluoroalkylation of arenes and heteroarenes.
Authors of publication	Deolka, Shubham; Govindarajan, Ramadoss; Vasylevskyi, Serhii; Roy, Michael C.; Khusnutdinova, Julia R.; Khaskin, Eugene
Journal of publication	Chemical science
Year of publication	2022
Journal volume	13
Journal issue	44
Pages of publication	12971 - 12979
a	7.832 ± 0.0007 Å
b	6.1313 ± 0.0005 Å
c	22.493 ± 0.0017 Å
α	90°
β	93.678 ± 0.007°
γ	90°
Cell volume	1077.9 ± 0.15 Å³
Cell temperature	200 ± 0.1 K
Ambient diffraction temperature	200 ± 0.1 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0867
Residual factor for significantly intense reflections	0.0566
Weighted residual factors for significantly intense reflections	0.128
Weighted residual factors for all reflections included in the refinement	0.149
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
280161 (current)	2023-01-06	cif/ Updating files of 1567790, 1567791, 1567792, 1567793 Original log message: Adding full bibliography for 1567790--1567793.cif.	1567792.cif
278613	2022-10-18	cif/ Adding structures of 1567790, 1567791, 1567792, 1567793 via cif-deposit CGI script.	1567792.cif